3-(2H-1,3-benzodioxol-5-yl)-4-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole

• ChemBase ID: 339159
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)Cc1c(n[nH]c1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22N4O2/c1-14-2-4-19-17(8-14)18-12-27(7-6-20(18)25-19)11-16-10-24-26-23(16)15-3-5-21-22(9-15)29-13-28-21/h2-5,8-10,25H,6-7,11-13H2,1H3,(H,24,26)
• InChIKey: HFOJDXZNEBMFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-4-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-4-({8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole
• Synonyms: 2-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-8-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2077675
• LogD (pH = 7.4): 3.7169104
• Log P: 3.9429803
• Molar Refractivity: 112.857 cm^3
• Polarizability: 45.232758 Å^3
• Polar Surface Area: 66.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.99
• LOG S: -4.2
• Polar Surface Area: 66.17 Å^2
• Rotatable Bonds: 3